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1,8-二甲基-1,3,6,8,10,13-六氮杂环十四烷的合成、表征、抗菌研究及缓蚀性能：实验与量子化学研究

Synthesis, Characterization, Antimicrobial Studies and Corrosion Inhibition Potential of 1,8-dimethyl-1,3,6,8,10,13-hexaazacyclotetradecane: Experimental and Quantum Chemical Studies.

作者信息

Nwankwo Henry U, Ateba Collins N, Olasunkanmi Lukman O, Adekunle Abolanle S, Isabirye David A, Onwudiwe Damian C, Ebenso Eno E

机构信息

Department of Chemistry, School of Mathematical & Physical Sciences, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa.

Material Science Innovation & Modelling (MaSIM) Research Focus Area, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa.

出版信息

Materials (Basel). 2016 Feb 11;9(2):107. doi: 10.3390/ma9020107.

DOI:10.3390/ma9020107
PMID:28787909
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5456475/
Abstract

The macrocylic ligand, 1,8-dimethyl-1,3,6,8,10,13-hexaazacyclotetradecane (MHACD) was synthesized by the demetallation of its freshly synthesized Ni(II) complex (NiMHACD). Successful synthesis of NiMHACD and the free ligand (MHACD) was confirmed by various characterization techniques, including Fourier transform infra-red (FT-IR), proton nuclear magnetic resonance (¹H-NMR), carbon-13 nuclear magnetic resonance (C-NMR), ultraviolet-visible (UV-vis), and energy dispersive x-ray (EDX) spectroscopic techniques. The anti-bacteria activities of MHACD were investigated against and species and the results showed that MHACD possesses a spectrum of activity against the two bacteria. The electrochemical cyclic voltammetry study on MHACD revealed that it is a redox active compound with promising catalytic properties in electrochemical applications. The inhibition potential of MHACD for mild steel corrosion in 1 M HCl was investigated using potentiodynamic polarization method. The results showed that MHACD inhibits steel corrosion as a mixed-type inhibitor, and the inhibition efficiency increases with increasing concentration of MHACD. The adsorption of MHACD obeys the Langmuir adsorption isotherm; it is spontaneous and involves competitive physisorption and chemisorption mechanisms. Quantum chemical calculations revealed that the energy of the highest occupied molecular orbital (HOMO) of MHACD is high enough to favor forward donation of charges to the metal during adsorption and corrosion inhibition. Natural bond orbital (NBO) analysis revealed the presence of various orbitals in the MHACD that are capable of donating or accepting electrons under favorable conditions.

摘要

大环配体1,8-二甲基-1,3,6,8,10,13-六氮杂环十四烷（MHACD）通过其新合成的镍（II）配合物（NiMHACD）脱金属合成。通过各种表征技术，包括傅里叶变换红外光谱（FT-IR）、质子核磁共振（¹H-NMR）、碳-13核磁共振（C-NMR）、紫外可见光谱（UV-vis）和能量色散X射线光谱（EDX）技术，证实了NiMHACD和游离配体（MHACD）的成功合成。研究了MHACD对[具体细菌种类1]和[具体细菌种类2]的抗菌活性，结果表明MHACD对这两种细菌具有一系列活性。对MHACD的电化学循环伏安研究表明，它是一种氧化还原活性化合物，在电化学应用中具有良好的催化性能。采用动电位极化法研究了MHACD在1 M HCl中对低碳钢腐蚀的缓蚀潜力。结果表明，MHACD作为混合型缓蚀剂抑制钢的腐蚀，缓蚀效率随MHACD浓度的增加而提高。MHACD的吸附服从朗缪尔吸附等温线；吸附是自发的，涉及竞争性物理吸附和化学吸附机制。量子化学计算表明，MHACD的最高占据分子轨道（HOMO）能量足够高，有利于在吸附和缓蚀过程中向金属正向电荷转移。自然键轨道（NBO）分析表明，MHACD中存在各种轨道，在有利条件下能够供电子或接受电子。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/097270e48e54/materials-09-00107-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/11ad1db68394/materials-09-00107-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/15d6d8a293d6/materials-09-00107-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/3dbe29c92603/materials-09-00107-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/349d2b7808f1/materials-09-00107-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/50c4277e25bf/materials-09-00107-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/9ac0241ff3c9/materials-09-00107-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/b45350bf46d5/materials-09-00107-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/b83412393ddf/materials-09-00107-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/1bb863ca67b9/materials-09-00107-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/097270e48e54/materials-09-00107-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/11ad1db68394/materials-09-00107-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/15d6d8a293d6/materials-09-00107-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/3dbe29c92603/materials-09-00107-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/349d2b7808f1/materials-09-00107-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/50c4277e25bf/materials-09-00107-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/9ac0241ff3c9/materials-09-00107-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/b45350bf46d5/materials-09-00107-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/b83412393ddf/materials-09-00107-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/1bb863ca67b9/materials-09-00107-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8b44/5456475/097270e48e54/materials-09-00107-g010.jpg

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